GENERAL INFO

Title: 000229523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -997.724673099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5660 0.9474 -2.8480 3.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2768 -138.3431 -135.1623 -0.8503 -3.2819 3.8887

JOB |

Energies

Energy Value Units
SCF Done: -997.724675717 Eh
Zero-point correction 0.382403 Eh
Thermal correction to Energy 0.404898 Eh
Thermal correction to Enthalpy 0.405842 Eh
Thermal correction to Gibbs Free Energy 0.326712 Eh
Sum of electronic and zero-point Energies -997.342273 Eh
Sum of electronic and thermal Energies -997.319778 Eh
Sum of electronic and thermal Enthalpies -997.318834 Eh
Sum of electronic and thermal Free Energies -997.397963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0281 -2.6594 1.5029 3.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2402 -141.1380 -132.4456 -0.5231 2.8980 -0.1524

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